Mrv1909 09232118412D 66 72 0 0 0 0 999 V2000 2.8768 2.8817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1398 2.4405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1398 1.6165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8622 3.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 2.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 6.1921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5553 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 2.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 6.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8768 1.2189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0724 5.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 5.8578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5049 6.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5553 4.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 6.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 6.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 5.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 5.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3378 5.8578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0313 6.2454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7410 6.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3211 5.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 6.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 5.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7074 6.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5553 4.9464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9208 6.5702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7101 6.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 6.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 6.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 6.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 2.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 4.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 5.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 6.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0313 5.3537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7074 6.9532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7924 4.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 3.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 6.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 7.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 6.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 5.7948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8914 0.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1618 5.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 4.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 4.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 7.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 7.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 7.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 4.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 7.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 5.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 6.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 4.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 7.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 4.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 5.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 3.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 5 1 1 0 0 0 0 6 24 1 1 0 0 0 7 5 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 23 1 0 0 0 0 11 7 1 0 0 0 0 6 12 1 0 0 0 0 13 31 1 1 0 0 0 14 32 1 1 0 0 0 15 4 1 0 0 0 0 16 14 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 13 1 0 0 0 0 20 18 1 0 0 0 0 21 29 1 0 0 0 0 22 40 1 0 0 0 0 23 16 1 0 0 0 0 24 28 1 0 0 0 0 25 6 1 0 0 0 0 26 19 1 0 0 0 0 27 12 1 0 0 0 0 28 15 1 0 0 0 0 29 17 1 0 0 0 0 30 33 2 0 0 0 0 10 31 1 1 0 0 0 22 32 1 6 0 0 0 33 46 1 0 0 0 0 34 9 1 0 0 0 0 35 9 2 0 0 0 0 36 4 2 0 0 0 0 37 35 1 0 0 0 0 38 28 1 0 0 0 0 39 38 1 0 0 0 0 40 42 1 0 0 0 0 41 27 1 0 0 0 0 42 37 2 0 0 0 0 2 43 1 6 0 0 0 6 44 1 0 0 0 0 45 44 1 0 0 0 0 39 46 1 0 0 0 0 47 27 1 0 0 0 0 11 48 1 1 0 0 0 21 49 1 1 0 0 0 20 50 1 6 0 0 0 26 51 1 6 0 0 0 52 7 1 0 0 0 0 53 30 1 0 0 0 0 23 54 1 6 0 0 0 29 55 1 6 0 0 0 40 56 1 6 0 0 0 41 57 1 6 0 0 0 47 58 1 0 0 0 0 47 59 1 1 0 0 0 60 50 1 0 0 0 0 61 58 1 0 0 0 0 11 3 1 0 0 0 0 34 8 1 0 0 0 0 39 25 1 0 0 0 0 45 41 1 0 0 0 0 30 22 1 0 0 0 0 10 20 1 0 0 0 0 21 26 1 0 0 0 0 39 62 1 6 0 0 0 28 63 1 6 0 0 0 27 64 1 6 0 0 0 3 65 1 6 0 0 0 1 66 1 1 0 0 0 M END > DBMET03414 > drugbank > [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@]([H])(O5)[C@@H](C)CC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O > InChI=1S/C47H72O14/c1-10-24(2)42-27(5)16-17-46(61-42)22-33-19-32(60-46)15-14-26(4)41(58-38-21-36(53-9)43(30(8)56-38)59-37-20-35(48)40(50)29(7)55-37)25(3)12-11-13-31-23-54-44-39(49)28(6)18-34(45(51)57-33)47(31,44)52/h11-14,18,24-25,27,29-30,32-44,48-50,52H,10,15-17,19-23H2,1-9H3/b12-11+,26-14+,31-13+/t24-,25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41-,42+,43-,44+,46+,47+/m0/s1 > NMQZPTGPMUJFGY-LPVPJCRESA-N > C47H72O14 > 861.079 > 860.492206998 > 13 > 133 > 0.001927877567631603 > 0.0 > 0 > 4 > 0 > 0 > (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 4.11 > 5.182619151999997 > -4.88 > 1 > 0 > 7 > 0 > 13.131559862572612 > 12.45574931276423 > -3.2525606463964585 > 181.06 > 225.57640000000015 > 7 > 0 > 1.14e-02 g/l > (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 0 > DBMET03414 > 3''-o-Desmethyl-ivermectin B1a > G36RGK72LA $$$$